ethyl (2R)-2-[1-ethyl-3-(4-methylphenyl)-2,6-dioxopurin-7-yl]propanoate

C19H22N4O4 — CID 93329572

IUPACethyl (2R)-2-[1-ethyl-3-(4-methylphenyl)-2,6-dioxopurin-7-yl]propanoate
SMILESCCOC(=O)[C@@H](C)n1cnc2c1c(=O)n(CC)c(=O)n2-c1ccc(C)cc1
InChIInChI=1S/C19H22N4O4/c1-5-21-17(24)15-16(20-11-22(15)13(4)18(25)27-6-2)23(19(21)26)14-9-7-12(3)8-10-14/h7-11,13H,5-6H2,1-4H3/t13-/m1/s1
InChIKeyJFZHVEZKJKHWSW-CYBMUJFWSA-N
MW370.41 g/mol
LogP1.80
Rot. Bonds5

About ethyl (2R)-2-[1-ethyl-3-(4-methylphenyl)-2,6-dioxopurin-7-yl]propanoate

ethyl (2R)-2-[1-ethyl-3-(4-methylphenyl)-2,6-dioxopurin-7-yl]propanoate (PubChem CID 93329572) has the molecular formula C19H22N4O4 and a molecular weight of 370.41 g/mol. Its IUPAC name is ethyl (2R)-2-[1-ethyl-3-(4-methylphenyl)-2,6-dioxopurin-7-yl]propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[1-ethyl-3-(4-methylphenyl)-2,6-dioxopurin-7-yl]propanoate
PubChem CID93329572
Molecular FormulaC19H22N4O4
Molecular Weight370.41 g/mol
Exact Mass370.16
IUPAC Nameethyl (2R)-2-[1-ethyl-3-(4-methylphenyl)-2,6-dioxopurin-7-yl]propanoate
SMILESCCOC(=O)[C@@H](C)n1cnc2c1c(=O)n(CC)c(=O)n2-c1ccc(C)cc1
InChIInChI=1S/C19H22N4O4/c1-5-21-17(24)15-16(20-11-22(15)13(4)18(25)27-6-2)23(19(21)26)14-9-7-12(3)8-10-14/h7-11,13H,5-6H2,1-4H3/t13-/m1/s1
InChIKeyJFZHVEZKJKHWSW-CYBMUJFWSA-N
XLogP1.80
TPSA88.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl (2S)-2-[1-ethyl-2,6-dioxo-3-(4-propan-2-ylphenyl)purin-7-yl]propanoate
CID 93329623
ethyl (2R)-2-[3-(3-chlorophenyl)-1-ethyl-2,6-dioxopurin-7-yl]propanoate
CID 93329570
ethyl 2-[1-ethyl-3-(3-fluorophenyl)-2,6-dioxopurin-7-yl]propanoate
CID 46047030
ethyl (2R)-2-[1-ethyl-3-(3-methoxyphenyl)-2,6-dioxopurin-7-yl]propanoate
CID 97499622
ethyl (2S)-2-[3-(4-fluorophenyl)-2,6-dioxo-1-prop-2-enylpurin-7-yl]propanoate
CID 93329532
ethyl 2-[2,6-dioxo-3-(4-propan-2-ylphenyl)-1-prop-2-enylpurin-7-yl]propanoate
CID 46047604
ethyl (2S)-2-[1-(cyclopropylmethyl)-2,6-dioxo-3-phenylpurin-7-yl]propanoate
CID 93329516
ethyl (2S)-2-[2,6-dioxo-1-(2-phenoxyethyl)-3-(4-propan-2-ylphenyl)purin-7-yl]propanoate
CID 92990419
ethyl 2-[1-[(2-fluorophenyl)methyl]-2,6-dioxo-3-(4-propan-2-ylphenyl)purin-7-yl]propanoate
CID 46061187
1-ethyl-3-(4-methylphenyl)-7-propylpurine-2,6-dione
CID 46158911
ethyl (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate
CID 26433996
ethyl (2S)-2-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanoate
CID 7160455

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[1-ethyl-3-(4-methylphenyl)-2,6-dioxopurin-7-yl]propanoate?
The IUPAC name of ethyl (2R)-2-[1-ethyl-3-(4-methylphenyl)-2,6-dioxopurin-7-yl]propanoate (CID 93329572) is ethyl (2R)-2-[1-ethyl-3-(4-methylphenyl)-2,6-dioxopurin-7-yl]propanoate.
What is the SMILES notation for ethyl (2R)-2-[1-ethyl-3-(4-methylphenyl)-2,6-dioxopurin-7-yl]propanoate?
The canonical SMILES for ethyl (2R)-2-[1-ethyl-3-(4-methylphenyl)-2,6-dioxopurin-7-yl]propanoate is CCOC(=O)[C@@H](C)n1cnc2c1c(=O)n(CC)c(=O)n2-c1ccc(C)cc1.
What is the InChIKey of ethyl (2R)-2-[1-ethyl-3-(4-methylphenyl)-2,6-dioxopurin-7-yl]propanoate?
The InChIKey is JFZHVEZKJKHWSW-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H22N4O4/c1-5-21-17(24)15-16(20-11-22(15)13(4)18(25)27-6-2)23(19(21)26)14-9-7-12(3)8-10-14/h7-11,13H,5-6H2,1-4H3/t13-/m1/s1.
What are the key properties of ethyl (2R)-2-[1-ethyl-3-(4-methylphenyl)-2,6-dioxopurin-7-yl]propanoate?
ethyl (2R)-2-[1-ethyl-3-(4-methylphenyl)-2,6-dioxopurin-7-yl]propanoate has a molecular weight of 370.41 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[1-ethyl-3-(4-methylphenyl)-2,6-dioxopurin-7-yl]propanoate is sourced from PubChem (CID 93329572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).